Basic information
- CAS
10141-15-8- Standard SMILES
CC(CC(C)(C)O)OCCC#N- InChIKey
MYZYATBOEKPPPB-UHFFFAOYSA-N- Molecular formula
- C9H17NO2
- Average molar mass
- 171.24 g/mol
- Monoisotopic mass
- 171.12592879
Names & identifiers
- Preferred name
- 2-Pentanol, 4-cyanoethoxy-2-methyl-
- IUPAC
- 3-(4-hydroxy-4-methylpentan-2-yl)oxypropanenitrile
- English name
- 3-(3-Hydroxy-1,3-dimethylbutoxy)propanenitrile
- Molecular formula
- C9H17NO2
- Molecular weight
- 171.24
Names & synonyms
10141-15-8BRN 17559734-Cyanoethoxy-2-methyl-2-pentanol2-Pentanol, 4-cyanoethoxy-2-methyl-3-03-00-00542 (Beilstein Handbook Reference)RefChem:2649803-(3-Hydroxy-1,3-dimethylbutoxy)propanenitrile3-(4-hydroxy-4-methylpentan-2-yl)oxypropanenitrile3-[(4-hydroxy-4-methylpentan-2-yl)oxy]propanenitrileDTXSID70906146Propanenitrile, 3-(3-hydroxy-1,3-dimethylbutoxy)-
Database identifiers
- CAS
10141-15-8- PubChem CID
- 112012
- DTXSID
DTXSID70906146- Nikkaji
- J34.526A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Boiling point
- 301.23 °C · 301.23°C (rough estimate)
- Density
- 1.0553 · 1.0553 (rough estimate)
- refractive index
- 1.453 · 1.4530 (estimate)
- pka
- 15 · 15.00±0.29(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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